[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate

C18H17N5O5 — CID 513847

IUPAC[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1
InChIInChI=1S/C18H17N5O5/c1-11(25)28-13-4-2-12(3-5-13)14-8-23-17(26)15-16(21-18(23)20-14)22(9-19-15)10-27-7-6-24/h2-5,8-9,24H,6-7,10H2,1H3,(H,20,21)
InChIKeyXOOUQFQOYUZXSE-UHFFFAOYSA-N
MW383.36 g/mol
LogP0.93
Rot. Bonds6

About [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate

[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate (PubChem CID 513847) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
PubChem CID513847
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1
InChIInChI=1S/C18H17N5O5/c1-11(25)28-13-4-2-12(3-5-13)14-8-23-17(26)15-16(21-18(23)20-14)22(9-19-15)10-27-7-6-24/h2-5,8-9,24H,6-7,10H2,1H3,(H,20,21)
InChIKeyXOOUQFQOYUZXSE-UHFFFAOYSA-N
XLogP0.93
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
Xanthine, 8-[4-(ethoxycarbonyl)methoxyphenyl]-1,3-dipropyl-
CID 634414
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
CID 511648
[4-[3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
CID 511649
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
CID 513848
3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 513849
phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate
CID 513852
[4-[3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513854
[4-[3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
CID 513855
3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 513856
Xanthin, 1,3-diallyl-8-[4-carboxymethoxypheny]-
CID 541903
Methyl 5-(benzylcarbamoyl)-3-(2-hydroxy-3-phenoxypropyl)imidazole-4-carboxylate
CID 665038

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate?
The IUPAC name of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate (CID 513847) is [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate?
The canonical SMILES for [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1.
What is the InChIKey of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate?
The InChIKey is XOOUQFQOYUZXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-11(25)28-13-4-2-12(3-5-13)14-8-23-17(26)15-16(21-18(23)20-14)22(9-19-15)10-27-7-6-24/h2-5,8-9,24H,6-7,10H2,1H3,(H,20,21).
What are the key properties of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate?
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate has a molecular weight of 383.36 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate is sourced from PubChem (CID 513847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).